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CHEMBRIDGE-ZINC03002175

MMsINC code: MMs00750552

Type: Ionized
Formula: C13H19BrNO+
SMILES:   Brc1cc(OCCC[NH+]2CCCC2)ccc1
InChI:   InChI=1/C13H18BrNO/c14-12-5-3-6-13(11-12)16-10-4-9-15-7-1-2-8-15/h3,5-6,11H,1-2,4,7-10H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=33.0098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.205 g/mol  logS: -3.1533  SlogP: 1.8967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378278  Sterimol/B1: 2.68849  Sterimol/B2: 2.95729  Sterimol/B3: 3.47743
  Sterimol/B4: 6.20709  Sterimol/L: 16.1437 
 
 Surface and Volume Properties
  Accessible surface: 514.353  Positive charged surface: 333.209  Negative charged surface: 181.144  Volume: 257.5
  Hydrophobic surface: 482.432  Hydrophilic surface: 31.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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MMs00750551
CHEMBRIDGE-ZINC03002175